2-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-5H-pyrimidin-4-one

C12H10Cl2N2OS — CID 125315466

IUPAC2-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-5H-pyrimidin-4-one
SMILESCC1=NC(SCc2ccc(Cl)cc2Cl)=NC(=O)C1
InChIInChI=1S/C12H10Cl2N2OS/c1-7-4-11(17)16-12(15-7)18-6-8-2-3-9(13)5-10(8)14/h2-3,5H,4,6H2,1H3
InChIKeyMYNNKQTWJKDOAK-UHFFFAOYSA-N
MW301.20 g/mol
LogP3.97
Rot. Bonds2

About 2-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-5H-pyrimidin-4-one

2-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-5H-pyrimidin-4-one (PubChem CID 125315466) has the molecular formula C12H10Cl2N2OS and a molecular weight of 301.20 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-5H-pyrimidin-4-one
PubChem CID125315466
Molecular FormulaC12H10Cl2N2OS
Molecular Weight301.20 g/mol
Exact Mass299.99
IUPAC Name2-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-5H-pyrimidin-4-one
SMILESCC1=NC(SCc2ccc(Cl)cc2Cl)=NC(=O)C1
InChIInChI=1S/C12H10Cl2N2OS/c1-7-4-11(17)16-12(15-7)18-6-8-2-3-9(13)5-10(8)14/h2-3,5H,4,6H2,1H3
InChIKeyMYNNKQTWJKDOAK-UHFFFAOYSA-N
XLogP3.97
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-5H-pyrimidin-4-one?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-5H-pyrimidin-4-one (CID 125315466) is 2-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-5H-pyrimidin-4-one.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-5H-pyrimidin-4-one?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-5H-pyrimidin-4-one is CC1=NC(SCc2ccc(Cl)cc2Cl)=NC(=O)C1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-5H-pyrimidin-4-one?
The InChIKey is MYNNKQTWJKDOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2OS/c1-7-4-11(17)16-12(15-7)18-6-8-2-3-9(13)5-10(8)14/h2-3,5H,4,6H2,1H3.
What are the key properties of 2-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-5H-pyrimidin-4-one?
2-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-5H-pyrimidin-4-one has a molecular weight of 301.20 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-5H-pyrimidin-4-one is sourced from PubChem (CID 125315466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).